Raport

Bbiblioteki

library(dplyr)
library(knitr)
library(corrplot)
library(ggplot2)
library(plotly)
library(e1071)

Ustawienie ziarna

 set.seed(1); 

Wczytanie wstepnie przetworzonych danych

Csv został przygotowany w ‘Raport-czytanie i czyszczenie’

#Data <- read.csv("MyData.csv",  sep=',', comment.char="", na.strings='nan', header=TRUE)
Data <- read.csv("MyData.csv",nrow=3000,  sep=',', comment.char="", na.strings='nan', header=TRUE)

Załadowano 3000 wierszy, które mają 343 zmiennych.

Ograniczenie danych do najczęstszych

Wyselekcjonowanie 50 najczęstszych grup

Data[!duplicated(select(Data, pdb_code, res_name)),] %>% group_by(res_name) %>%summarise(count = n()) %>% arrange(desc(count)) %>% head(50) ->unikalne
Data%>%filter(res_name %in% unikalne$res_name ) -> Data

Data[, c(3:length(Data))] <- sapply(Data[, c(3:length(Data))], as.numeric)
print.data.frame(unikalne)

##    res_name count
## 1       SO4    70
## 2       GOL    69
## 3        ZN    44
## 4        CL    36
## 5        CA    33
## 6       EDO    30
## 7       NAG    28
## 8        MG    24
## 9       HEM    23
## 10      PO4    23
## 11       NA    21
## 12      ACT    16
## 13        K    10
## 14      PEG     9
## 15       CD     8
## 16      FAD     8
## 17       MN     8
## 18      NAD     8
## 19      ACY     7
## 20      EPE     7
## 21      NAP     7
## 22      PG4     7
## 23      FMN     6
## 24      MES     6
## 25       NI     6
## 26      ADP     5
## 27      DMS     5
## 28      PGE     5
## 29      SAM     5
## 30       CU     4
## 31       FE     4
## 32      FMT     4
## 33      GDP     4
## 34      GLC     4
## 35      MPD     4
## 36      TPO     4
## 37      ATP     3
## 38      BGC     3
## 39      BMA     3
## 40      BME     3
## 41      CIT     3
## 42       CO     3
## 43      FES     3
## 44      FUC     3
## 45      GSH     3
## 46      GTP     3
## 47      H4B     3
## 48      IMD     3
## 49      IOD     3
## 50      KCX     3

Podsumowanie danych

kable(summary(Data))

	pdb_code	res_name	local_res_atom_non_h_count	local_res_atom_non_h_electron_sum	dict_atom_non_h_count	dict_atom_non_h_electron_sum	local_volume	local_electrons	local_mean	local_std	local_min	local_max	local_max_over_std	local_skewness	local_cut_by_mainchain_volume	local_near_cut_count_C	local_near_cut_count_other	local_near_cut_count_S	local_near_cut_count_O	local_near_cut_count_N	part_00_shape_segments_count	part_00_density_segments_count	part_00_volume	part_00_electrons	part_00_mean	part_00_std	part_00_max	part_00_max_over_std	part_00_skewness	part_00_parts	part_00_shape_O3	part_00_shape_O4	part_00_shape_O5	part_00_shape_FL	part_00_shape_O3_norm	part_00_shape_O4_norm	part_00_shape_O5_norm	part_00_shape_FL_norm	part_00_shape_I1	part_00_shape_I2	part_00_shape_I3	part_00_shape_I4	part_00_shape_I5	part_00_shape_I6	part_00_shape_I1_norm	part_00_shape_I2_norm	part_00_shape_I3_norm	part_00_shape_I4_norm	part_00_shape_I5_norm	part_00_shape_I6_norm	part_00_shape_M000	part_00_shape_CI	part_00_shape_E3_E1	part_00_shape_E2_E1	part_00_shape_E3_E2	part_00_shape_sqrt_E1	part_00_shape_sqrt_E2	part_00_shape_sqrt_E3	part_00_density_O3	part_00_density_O4	part_00_density_O5	part_00_density_FL	part_00_density_O3_norm	part_00_density_O4_norm	part_00_density_O5_norm	part_00_density_FL_norm	part_00_density_I1	part_00_density_I2	part_00_density_I3	part_00_density_I4	part_00_density_I5	part_00_density_I6	part_00_density_I1_norm	part_00_density_I2_norm	part_00_density_I3_norm	part_00_density_I4_norm	part_00_density_I5_norm	part_00_density_I6_norm	part_00_density_M000	part_00_density_CI	part_00_density_E3_E1	part_00_density_E2_E1	part_00_density_E3_E2	part_00_density_sqrt_E1	part_00_density_sqrt_E2	part_00_density_sqrt_E3	part_00_shape_Z_7_3	part_00_shape_Z_0_0	part_00_shape_Z_7_0	part_00_shape_Z_7_1	part_00_shape_Z_3_0	part_00_shape_Z_5_2	part_00_shape_Z_6_1	part_00_shape_Z_3_1	part_00_shape_Z_6_0	part_00_shape_Z_2_1	part_00_shape_Z_6_3	part_00_shape_Z_2_0	part_00_shape_Z_6_2	part_00_shape_Z_5_0	part_00_shape_Z_5_1	part_00_shape_Z_4_2	part_00_shape_Z_1_0	part_00_shape_Z_4_1	part_00_shape_Z_7_2	part_00_shape_Z_4_0	part_00_density_Z_7_3	part_00_density_Z_0_0	part_00_density_Z_7_0	part_00_density_Z_7_1	part_00_density_Z_3_0	part_00_density_Z_5_2	part_00_density_Z_6_1	part_00_density_Z_3_1	part_00_density_Z_6_0	part_00_density_Z_2_1	part_00_density_Z_6_3	part_00_density_Z_2_0	part_00_density_Z_6_2	part_00_density_Z_5_0	part_00_density_Z_5_1	part_00_density_Z_4_2	part_00_density_Z_1_0	part_00_density_Z_4_1	part_00_density_Z_7_2	part_00_density_Z_4_0	part_01_shape_segments_count	part_01_density_segments_count	part_01_volume	part_01_electrons	part_01_mean	part_01_std	part_01_max	part_01_max_over_std	part_01_skewness	part_01_parts	part_01_shape_O3	part_01_shape_O4	part_01_shape_O5	part_01_shape_FL	part_01_shape_O3_norm	part_01_shape_O4_norm	part_01_shape_O5_norm	part_01_shape_FL_norm	part_01_shape_I1	part_01_shape_I2	part_01_shape_I3	part_01_shape_I4	part_01_shape_I5	part_01_shape_I6	part_01_shape_I1_norm	part_01_shape_I2_norm	part_01_shape_I3_norm	part_01_shape_I4_norm	part_01_shape_I5_norm	part_01_shape_I6_norm	part_01_shape_M000	part_01_shape_CI	part_01_shape_E3_E1	part_01_shape_E2_E1	part_01_shape_E3_E2	part_01_shape_sqrt_E1	part_01_shape_sqrt_E2	part_01_shape_sqrt_E3	part_01_density_O3	part_01_density_O4	part_01_density_O5	part_01_density_FL	part_01_density_O3_norm	part_01_density_O4_norm	part_01_density_O5_norm	part_01_density_FL_norm	part_01_density_I1	part_01_density_I2	part_01_density_I3	part_01_density_I4	part_01_density_I5	part_01_density_I6	part_01_density_I1_norm	part_01_density_I2_norm	part_01_density_I3_norm	part_01_density_I4_norm	part_01_density_I5_norm	part_01_density_I6_norm	part_01_density_M000	part_01_density_CI	part_01_density_E3_E1	part_01_density_E2_E1	part_01_density_E3_E2	part_01_density_sqrt_E1	part_01_density_sqrt_E2	part_01_density_sqrt_E3	part_01_shape_Z_7_3	part_01_shape_Z_0_0	part_01_shape_Z_7_0	part_01_shape_Z_7_1	part_01_shape_Z_3_0	part_01_shape_Z_5_2	part_01_shape_Z_6_1	part_01_shape_Z_3_1	part_01_shape_Z_6_0	part_01_shape_Z_2_1	part_01_shape_Z_6_3	part_01_shape_Z_2_0	part_01_shape_Z_6_2	part_01_shape_Z_5_0	part_01_shape_Z_5_1	part_01_shape_Z_4_2	part_01_shape_Z_1_0	part_01_shape_Z_4_1	part_01_shape_Z_7_2	part_01_shape_Z_4_0	part_01_density_Z_7_3	part_01_density_Z_0_0	part_01_density_Z_7_0	part_01_density_Z_7_1	part_01_density_Z_3_0	part_01_density_Z_5_2	part_01_density_Z_6_1	part_01_density_Z_3_1	part_01_density_Z_6_0	part_01_density_Z_2_1	part_01_density_Z_6_3	part_01_density_Z_2_0	part_01_density_Z_6_2	part_01_density_Z_5_0	part_01_density_Z_5_1	part_01_density_Z_4_2	part_01_density_Z_1_0	part_01_density_Z_4_1	part_01_density_Z_7_2	part_01_density_Z_4_0	part_02_shape_segments_count	part_02_density_segments_count	part_02_volume	part_02_electrons	part_02_mean	part_02_std	part_02_max	part_02_max_over_std	part_02_skewness	part_02_parts	part_02_shape_O3	part_02_shape_O4	part_02_shape_O5	part_02_shape_FL	part_02_shape_O3_norm	part_02_shape_O4_norm	part_02_shape_O5_norm	part_02_shape_FL_norm	part_02_shape_I1	part_02_shape_I2	part_02_shape_I3	part_02_shape_I4	part_02_shape_I5	part_02_shape_I6	part_02_shape_I1_norm	part_02_shape_I2_norm	part_02_shape_I3_norm	part_02_shape_I4_norm	part_02_shape_I5_norm	part_02_shape_I6_norm	part_02_shape_M000	part_02_shape_CI	part_02_shape_E3_E1	part_02_shape_E2_E1	part_02_shape_E3_E2	part_02_shape_sqrt_E1	part_02_shape_sqrt_E2	part_02_shape_sqrt_E3	part_02_density_O3	part_02_density_O4	part_02_density_O5	part_02_density_FL	part_02_density_O3_norm	part_02_density_O4_norm	part_02_density_O5_norm	part_02_density_FL_norm	part_02_density_I1	part_02_density_I2	part_02_density_I3	part_02_density_I4	part_02_density_I5	part_02_density_I6	part_02_density_I1_norm	part_02_density_I2_norm	part_02_density_I3_norm	part_02_density_I4_norm	part_02_density_I5_norm	part_02_density_I6_norm	part_02_density_M000	part_02_density_CI	part_02_density_E3_E1	part_02_density_E2_E1	part_02_density_E3_E2	part_02_density_sqrt_E1	part_02_density_sqrt_E2	part_02_density_sqrt_E3	part_02_shape_Z_7_3	part_02_shape_Z_0_0	part_02_shape_Z_7_0	part_02_shape_Z_7_1	part_02_shape_Z_3_0	part_02_shape_Z_5_2	part_02_shape_Z_6_1	part_02_shape_Z_3_1	part_02_shape_Z_6_0	part_02_shape_Z_2_1	part_02_shape_Z_6_3	part_02_shape_Z_2_0	part_02_shape_Z_6_2	part_02_shape_Z_5_0	part_02_shape_Z_5_1	part_02_shape_Z_4_2	part_02_shape_Z_1_0	part_02_shape_Z_4_1	part_02_shape_Z_7_2	part_02_shape_Z_4_0	part_02_density_Z_7_3	part_02_density_Z_0_0	part_02_density_Z_7_0	part_02_density_Z_7_1	part_02_density_Z_3_0	part_02_density_Z_5_2	part_02_density_Z_6_1	part_02_density_Z_3_1	part_02_density_Z_6_0	part_02_density_Z_2_1	part_02_density_Z_6_3	part_02_density_Z_2_0	part_02_density_Z_6_2	part_02_density_Z_5_0	part_02_density_Z_5_1	part_02_density_Z_4_2	part_02_density_Z_1_0	part_02_density_Z_4_1	part_02_density_Z_7_2	part_02_density_Z_4_0	resolution	FoFc_mean	FoFc_square_std	FoFc_min	FoFc_max
	4n4o : 49	SO4 :351	Min. : 1.00	Min. : 11.00	Min. : 1.00	Min. : 3.0	Min. : 97.34	Min. : 0.3359	Min. :0.002257	Min. :0.01679	Min. :0	Min. : 0.1087	Min. : 3.145	Min. :0.02982	Min. : 0.0000	Min. : 0	Min. :0.00000	Min. :0.0000	Min. : 0.000	Min. : 0.00	Min. : 1.0	Min. : 1.0	Min. : 2.048	Min. : 0.3359	Min. :0.09946	Min. :0.003911	Min. : 0.1087	Min. : 3.145	Min. :0.00297	Min. :1.000	Min. : 2507	Min. :2.028e+06	Min. :5.290e+08	Min. :1.422e+05	Min. :0.2311	Min. :0.01780	Min. :0.0004538	Min. :0.000003	Min. :3.031e+04	Min. :2.302e+08	Min. :2.145e+08	Min. :5.834e+04	Min. :8.760e+02	Min. :2.698e+07	Min. : 0.06365	Min. :0.001080	Min. : 0.00081	Min. :0.000001	Min. :0.000000	Min. : 0.004909	Min. : 256	Min. :-36.83657	Min. :0.0159	Min. :0.04293	Min. :0.0328	Min. : 1.948	Min. : 1.234	Min. :0.9936	Min. : 438	Min. :6.287e+04	Min. :2.775e+06	Min. :6.341e+03	Min. :0.05486	Min. :0.0009705	Min. :5.570e-06	Min. : 0.000000	Min. :5.581e+03	Min. :8.129e+06	Min. :6.765e+06	Min. :2.562e+03	Min. :4.300e+01	Min. :8.342e+05	Min. : 0.00527	Min. : 0.00001	Min. : 0.0000	Min. : 0.000000	Min. : 0.000000	Min. : 0.0001	Min. : 41.98	Min. :-43.45620	Min. :0.01639	Min. :0.04165	Min. :0.04059	Min. : 1.801	Min. : 1.223	Min. :0.9859	Min. : 8.044	Min. : 7.818	Min. : 1.970	Min. : 5.773	Min. : 1.533	Min. : 5.994	Min. : 3.01	Min. : 4.163	Min. : 0.08336	Min. : 6.703	Min. : 6.003	Min. : 4.133	Min. : 4.718	Min. : 1.59	Min. : 5.02	Min. : 5.704	Min. :0.9021	Min. : 4.086	Min. : 7.096	Min. : 0.1763	Min. : 5.981	Min. : 3.166	Min. : 2.147	Min. : 4.493	Min. : 1.408	Min. : 4.511	Min. : 1.308	Min. : 2.900	Min. : 0.2357	Min. : 2.902	Min. : 2.348	Min. : 2.067	Min. : 1.902	Min. : 2.054	Min. : 3.783	Min. : 2.282	Min. :0.8848	Min. : 1.811	Min. : 5.110	Min. : 0.1512	Min. : 0.0	Min. : 0.0	Min. : 0.000	Min. : 0.000	Min. :0.0000	Min. :0.00000	Min. : 0.0000	Min. : 0.000	Min. :0.00000	Min. : 0.000	Min. : 1.0	Min. : 4.0	Min. : 2.0	Min. : 1.0	Min. : 1.0	Min. : 1.0	Min. : 3.0	Min. : 1.0	Min. : 2.0	Min. : 3.0	Min. : 1.0	Min. : 1	Min. : 2.0	Min. : 1	Min. : 1.0	Min. : 1.0	Min. : 1.0	Min. : 1.0	Min. : 3.0	Min. : 1.0	Min. : 1.0	Min. : 1.0	Min. : 2.0	Min. : 2.0	Min. : 2.0	Min. : 1	Min. : 1.0	Min. : 2.0	Min. : 3.0	Min. : 1.0	Min. : 3.0	Min. : 1.0	Min. : 1	Min. : 1.0	Min. : 1.0	Min. : 1.0	Min. : 2.0	Min. : 1.0	Min. : 1.0	Min. : 1.0	Min. : 1.0	Min. : 2.0	Min. : 1.0	Min. : 1.0	Min. : 1.0	Min. : 1.0	Min. : 1.0	Min. : 1.0	Min. : 1	Min. : 1.0	Min. : 2.0	Min. : 2.0	Min. : 2	Min. : 1.0	Min. : 1	Min. : 2.0	Min. : 1.0	Min. : 1	Min. : 1	Min. : 1	Min. : 2	Min. : 2	Min. : 1	Min. : 1.0	Min. : 4.0	Min. : 1.0	Min. : 1.0	Min. : 1.0	Min. : 2	Min. : 1.0	Min. : 2.0	Min. : 1.0	Min. : 1	Min. : 2.0	Min. : 1.0	Min. : 1	Min. : 1.0	Min. : 4.0	Min. : 1.0	Min. : 1.0	Min. : 1.0	Min. : 1.0	Min. : 1.0	Min. : 2.0	Min. : 1.0	Min. : 1.0	Min. : 2.0	Min. : 1.0	Min. : 1.0	Min. : 1.0	Min. : 1.0	Min. : 1	Min. : 1.0	Min. : 2	Min. : 1.0	Min. : 1.0	Min. : 0.0	Min. : 0.0	Min. : 0.000	Min. : 0.000	Min. :0.0000	Min. :0.00000	Min. : 0.0000	Min. : 0.000	Min. :0.00000	Min. : 0.000	Min. : 2.0	Min. : 1	Min. : 1.0	Min. : 2.0	Min. : 1.0	Min. : 1	Min. : 3.0	Min. : 2.0	Min. : 1	Min. : 2.0	Min. : 1.0	Min. : 4.0	Min. : 4.0	Min. : 3.0	Min. : 1.0	Min. : 1.0	Min. : 1.0	Min. : 2.0	Min. : 2.0	Min. : 1.0	Min. : 1	Min. : 1	Min. : 2.0	Min. : 2.0	Min. : 1.0	Min. : 2	Min. : 2	Min. : 2	Min. : 1.0	Min. : 2.0	Min. : 1.0	Min. : 3.0	Min. : 1.0	Min. : 1.0	Min. : 2.0	Min. : 2	Min. : 1	Min. : 1.0	Min. : 1.0	Min. : 6.0	Min. : 2.0	Min. : 5.0	Min. : 1	Min. : 1.0	Min. : 1.0	Min. : 2.0	Min. : 1.0	Min. : 1.0	Min. : 2.0	Min. : 2.0	Min. : 2.0	Min. : 2.0	Min. : 1.0	Min. : 3.0	Min. : 2.0	Min. : 2.0	Min. : 1.0	Min. : 1.0	Min. : 1	Min. : 2.0	Min. : 1.0	Min. : 2.0	Min. : 1.0	Min. : 1.0	Min. : 3.0	Min. : 2.0	Min. : 1.0	Min. : 6.0	Min. : 1.0	Min. : 1.0	Min. : 1.0	Min. : 1.0	Min. : 1.0	Min. : 1.0	Min. : 1.0	Min. : 4.0	Min. : 1.0	Min. : 1.0	Min. : 1.0	Min. : 1.0	Min. : 2.0	Min. : 2.0	Min. : 1.0	Min. : 2	Min. : 2.0	Min. : 2.0	Min. : 1.0	Min. : 4.0	Min. : 1.0	Min. : 1	Min. : 1.0	Min. : 1.0	Min. : 2.0	Min. : 1.0	Min. : 1.0	Min. : 1.0	Min. :0.9859	Min. :-6.051e-08	Min. :0.001109	Min. :-2.4216	Min. : 0.2261
	5gmh : 46	GOL :218	1st Qu.: 1.00	1st Qu.: 28.00	1st Qu.: 1.00	1st Qu.: 76.0	1st Qu.: 209.38	1st Qu.: 3.2519	1st Qu.:0.012563	1st Qu.:0.07011	1st Qu.:0	1st Qu.: 0.5732	1st Qu.: 5.382	1st Qu.:0.12338	1st Qu.: 0.0000	1st Qu.: 0	1st Qu.:0.00000	1st Qu.:0.0000	1st Qu.: 0.000	1st Qu.: 0.00	1st Qu.: 3.5	1st Qu.: 3.5	1st Qu.: 6.840	1st Qu.: 3.2332	1st Qu.:0.37168	1st Qu.:0.064465	1st Qu.: 0.5732	1st Qu.: 5.382	1st Qu.:0.05575	1st Qu.:1.000	1st Qu.: 26456	1st Qu.:1.747e+08	1st Qu.:3.045e+11	1st Qu.:8.794e+08	1st Qu.:0.2613	1st Qu.:0.02090	1st Qu.:0.0005034	1st Qu.:0.000479	1st Qu.:1.208e+06	1st Qu.:2.049e+11	1st Qu.:5.120e+11	1st Qu.:4.622e+08	1st Qu.:5.215e+07	1st Qu.:1.495e+10	1st Qu.: 0.09012	1st Qu.:0.001739	1st Qu.: 0.00233	1st Qu.:0.000213	1st Qu.:0.000024	1st Qu.: 0.008957	1st Qu.: 855	1st Qu.: -0.64298	1st Qu.:0.1001	1st Qu.:0.23742	1st Qu.:0.3957	1st Qu.: 3.979	1st Qu.: 2.562	1st Qu.:1.9946	1st Qu.: 12014	1st Qu.:3.438e+07	1st Qu.:2.905e+10	1st Qu.:1.309e+08	1st Qu.:0.35704	1st Qu.:0.0376304	1st Qu.:1.155e-03	1st Qu.: 0.001333	1st Qu.:4.895e+05	1st Qu.:3.636e+10	1st Qu.:9.274e+10	1st Qu.:6.820e+07	1st Qu.:1.211e+07	1st Qu.:2.526e+09	1st Qu.: 0.18583	1st Qu.: 0.00706	1st Qu.: 0.0103	1st Qu.: 0.000672	1st Qu.: 0.000107	1st Qu.: 0.0260	1st Qu.: 404.15	1st Qu.: -0.71447	1st Qu.:0.09733	1st Qu.:0.23991	1st Qu.:0.39640	1st Qu.: 3.695	1st Qu.: 2.418	1st Qu.:1.8985	1st Qu.: 15.183	1st Qu.: 14.287	1st Qu.: 6.398	1st Qu.: 9.692	1st Qu.: 5.833	1st Qu.: 14.307	1st Qu.: 11.76	1st Qu.: 11.248	1st Qu.: 5.65074	1st Qu.: 19.402	1st Qu.: 18.413	1st Qu.: 14.460	1st Qu.: 16.001	1st Qu.: 5.37	1st Qu.: 11.05	1st Qu.: 18.736	1st Qu.:1.2951	1st Qu.: 15.316	1st Qu.: 12.797	1st Qu.: 8.0283	1st Qu.: 10.029	1st Qu.: 9.823	1st Qu.: 5.818	1st Qu.: 7.238	1st Qu.: 4.157	1st Qu.: 9.348	1st Qu.: 6.824	1st Qu.: 7.243	1st Qu.: 3.4245	1st Qu.: 13.659	1st Qu.: 11.324	1st Qu.:10.579	1st Qu.: 9.715	1st Qu.: 4.934	1st Qu.: 7.734	1st Qu.: 13.346	1st Qu.:1.2825	1st Qu.: 11.746	1st Qu.: 8.804	1st Qu.: 6.7571	1st Qu.: 3.0	1st Qu.: 3.0	1st Qu.: 4.184	1st Qu.: 2.157	1st Qu.:0.4082	1st Qu.:0.05245	1st Qu.: 0.5732	1st Qu.: 5.382	1st Qu.:0.04463	1st Qu.: 1.000	1st Qu.: 739.5	1st Qu.: 726.5	1st Qu.: 748.5	1st Qu.: 768.5	1st Qu.: 631.5	1st Qu.: 642.5	1st Qu.: 673.5	1st Qu.: 665.5	1st Qu.: 732.5	1st Qu.: 759.5	1st Qu.: 728.5	1st Qu.: 746	1st Qu.: 761.5	1st Qu.: 728	1st Qu.: 632.5	1st Qu.: 646.5	1st Qu.: 632.5	1st Qu.: 668.5	1st Qu.: 738.5	1st Qu.: 631.5	1st Qu.: 553.5	1st Qu.: 657.5	1st Qu.: 897.5	1st Qu.: 848.5	1st Qu.: 879.5	1st Qu.: 910	1st Qu.: 757.5	1st Qu.: 761.5	1st Qu.: 774.5	1st Qu.: 770.5	1st Qu.: 771.5	1st Qu.: 739.5	1st Qu.: 634	1st Qu.: 641.5	1st Qu.: 647.5	1st Qu.: 636.5	1st Qu.: 746.5	1st Qu.: 762.5	1st Qu.: 722.5	1st Qu.: 769.5	1st Qu.: 752.5	1st Qu.: 746.5	1st Qu.: 629.5	1st Qu.: 629.5	1st Qu.: 616.5	1st Qu.: 634.5	1st Qu.: 708.5	1st Qu.: 623.5	1st Qu.: 739	1st Qu.: 669.5	1st Qu.: 906.5	1st Qu.: 867.5	1st Qu.: 883	1st Qu.: 917.5	1st Qu.: 747	1st Qu.: 759.5	1st Qu.: 719.5	1st Qu.: 443	1st Qu.: 782	1st Qu.: 638	1st Qu.: 780	1st Qu.: 684	1st Qu.: 661	1st Qu.: 668.5	1st Qu.: 718.5	1st Qu.: 704.5	1st Qu.: 754.5	1st Qu.: 670.5	1st Qu.: 697	1st Qu.: 751.5	1st Qu.: 668.5	1st Qu.: 699.5	1st Qu.: 923	1st Qu.: 700.5	1st Qu.: 690.5	1st Qu.: 686	1st Qu.: 695.5	1st Qu.: 672.5	1st Qu.: 826.5	1st Qu.: 692.5	1st Qu.: 817.5	1st Qu.: 672.5	1st Qu.: 727.5	1st Qu.: 681.5	1st Qu.: 734.5	1st Qu.: 655.5	1st Qu.: 684.5	1st Qu.: 694.5	1st Qu.: 686.5	1st Qu.: 800.5	1st Qu.: 687.5	1st Qu.: 660	1st Qu.: 916.5	1st Qu.: 667	1st Qu.: 679.5	1st Qu.: 706.5	1st Qu.: 1.0	1st Qu.: 1.0	1st Qu.: 2.440	1st Qu.: 1.329	1st Qu.:0.4239	1st Qu.:0.04147	1st Qu.: 0.5625	1st Qu.: 5.382	1st Qu.:0.03371	1st Qu.: 1.000	1st Qu.: 763.5	1st Qu.: 776	1st Qu.: 777.5	1st Qu.: 790.5	1st Qu.: 631.5	1st Qu.: 638	1st Qu.: 680.5	1st Qu.: 643.5	1st Qu.: 746	1st Qu.: 761.5	1st Qu.: 749.5	1st Qu.: 772.5	1st Qu.: 765.5	1st Qu.: 761.5	1st Qu.: 631.5	1st Qu.: 641.5	1st Qu.: 626.5	1st Qu.: 657.5	1st Qu.: 787.5	1st Qu.: 625.5	1st Qu.: 497	1st Qu.: 673	1st Qu.: 913.5	1st Qu.: 870.5	1st Qu.: 900.5	1st Qu.: 922	1st Qu.: 723	1st Qu.: 753	1st Qu.: 730.5	1st Qu.: 799.5	1st Qu.: 741.5	1st Qu.: 755.5	1st Qu.: 633.5	1st Qu.: 642.5	1st Qu.: 657.5	1st Qu.: 631	1st Qu.: 761	1st Qu.: 735.5	1st Qu.: 759.5	1st Qu.: 785.5	1st Qu.: 751.5	1st Qu.: 787.5	1st Qu.: 635	1st Qu.: 634.5	1st Qu.: 621.5	1st Qu.: 636.5	1st Qu.: 730.5	1st Qu.: 629.5	1st Qu.: 717.5	1st Qu.: 673.5	1st Qu.: 920.5	1st Qu.: 880.5	1st Qu.: 901.5	1st Qu.: 926.5	1st Qu.: 716.5	1st Qu.: 754.5	1st Qu.: 695.5	1st Qu.: 448.5	1st Qu.: 808	1st Qu.: 641.5	1st Qu.: 778.5	1st Qu.: 683.5	1st Qu.: 660.5	1st Qu.: 663.5	1st Qu.: 760.5	1st Qu.: 672.5	1st Qu.: 695.5	1st Qu.: 659.5	1st Qu.: 667.5	1st Qu.: 800.5	1st Qu.: 680.5	1st Qu.: 670.5	1st Qu.: 927.5	1st Qu.: 675.5	1st Qu.: 684.5	1st Qu.: 725.5	1st Qu.: 700.5	1st Qu.: 659.5	1st Qu.: 859.5	1st Qu.: 722.5	1st Qu.: 857.5	1st Qu.: 678.5	1st Qu.: 747.5	1st Qu.: 713	1st Qu.: 736.5	1st Qu.: 671.5	1st Qu.: 684.5	1st Qu.: 684.5	1st Qu.: 702.5	1st Qu.: 830	1st Qu.: 694.5	1st Qu.: 680.5	1st Qu.: 923.5	1st Qu.: 690.5	1st Qu.: 690.5	1st Qu.: 700.5	1st Qu.:1.8876	1st Qu.:-6.771e-11	1st Qu.:0.008378	1st Qu.:-0.8208	1st Qu.: 1.1449
	3c8o : 43	NAG :172	Median : 5.00	Median : 48.00	Median :35.00	Median :122.0	Median : 319.23	Median : 7.4162	Median :0.019295	Median :0.09885	Median :0	Median : 0.8618	Median : 7.408	Median :0.17258	Median : 0.0000	Median : 2	Median :0.00000	Median :0.0000	Median : 1.000	Median : 1.00	Median : 16.0	Median : 16.0	Median : 14.416	Median : 7.3902	Median :0.49678	Median :0.122217	Median : 0.8618	Median : 7.408	Median :0.11342	Median :1.000	Median : 87921	Median :2.056e+09	Median :1.369e+13	Median :2.353e+10	Median :0.3422	Median :0.02945	Median :0.0006714	Median :0.003713	Median :5.970e+06	Median :5.992e+12	Median :1.397e+13	Median :1.240e+10	Median :3.372e+09	Median :2.227e+11	Median : 0.18558	Median :0.004715	Median : 0.01430	Median :0.002115	Median :0.000664	Median : 0.028646	Median : 1802	Median : -0.00081	Median :0.2121	Median :0.43568	Median :0.6035	Median : 5.410	Median : 3.436	Median :2.6146	Median : 40340	Median :4.497e+08	Median :1.478e+12	Median :4.382e+09	Median :0.53562	Median :0.0730192	Median :2.670e-03	Median : 0.012727	Median :2.653e+06	Median :1.199e+12	Median :2.482e+12	Median :2.623e+09	Median :8.331e+08	Median :4.724e+10	Median : 0.46449	Median : 0.03206	Median : 0.0839	Median : 0.007483	Median : 0.003047	Median : 0.1080	Median : 923.78	Median : -0.00159	Median :0.21746	Median :0.44486	Median :0.61135	Median : 4.999	Median : 3.211	Median :2.4564	Median : 24.767	Median : 20.741	Median : 8.944	Median : 15.957	Median : 9.862	Median : 23.107	Median : 18.68	Median : 17.334	Median : 9.84362	Median : 28.121	Median : 28.257	Median : 21.740	Median : 24.917	Median :10.76	Median : 18.79	Median : 29.187	Median :1.4309	Median : 25.016	Median : 21.523	Median :14.4267	Median : 17.338	Median :14.850	Median : 7.322	Median : 12.515	Median : 6.970	Median : 16.430	Median : 15.346	Median :11.725	Median : 7.5544	Median : 20.643	Median : 20.848	Median :16.727	Median : 19.436	Median : 8.388	Median : 14.141	Median : 21.722	Median :1.4207	Median : 19.379	Median : 15.654	Median :12.5673	Median : 10.0	Median : 10.0	Median : 10.720	Median : 5.883	Median :0.5437	Median :0.10946	Median : 0.8618	Median : 7.408	Median :0.09916	Median : 1.000	Median :1525.0	Median :1491.0	Median :1497.0	Median :1506.0	Median :1309.0	Median :1330.0	Median :1340.0	Median :1354.0	Median :1477.0	Median :1502.0	Median :1483.0	Median :1485	Median :1494.0	Median :1460	Median :1315.0	Median :1322.0	Median :1318.0	Median :1420.0	Median :1577.0	Median :1315.0	Median :1073.0	Median :1456.0	Median :1687.0	Median :1629.0	Median :1656.0	Median :1586	Median :1426.0	Median :1457.0	Median :1526.0	Median :1529.0	Median :1496.0	Median :1464.0	Median :1271	Median :1295.0	Median :1320.0	Median :1337.0	Median :1485.0	Median :1517.0	Median :1457.0	Median :1510.0	Median :1522.0	Median :1501.0	Median :1282.0	Median :1293.0	Median :1289.0	Median :1354.0	Median :1521.0	Median :1281.0	Median :1450	Median :1458.0	Median :1703.0	Median :1633.0	Median :1661	Median :1584.0	Median :1420	Median :1462.0	Median :1377.0	Median : 926	Median :1586	Median :1408	Median :1560	Median :1353	Median :1363	Median :1369.0	Median :1510.0	Median :1348.0	Median :1413.0	Median :1320.0	Median :1364	Median :1553.0	Median :1391.0	Median :1378.0	Median :1665	Median :1374.0	Median :1359.0	Median :1464	Median :1400.0	Median :1363.0	Median :1608.0	Median :1579.0	Median :1573.0	Median :1411.0	Median :1453.0	Median :1563.0	Median :1519.0	Median :1337.0	Median :1407.0	Median :1379.0	Median :1408.0	Median :1547.0	Median :1521.0	Median :1375	Median :1666.0	Median :1366	Median :1435.0	Median :1488.0	Median : 5.0	Median : 5.0	Median : 8.144	Median : 4.713	Median :0.5866	Median :0.09747	Median : 0.8615	Median : 7.408	Median :0.08659	Median : 1.000	Median :1531.0	Median :1546	Median :1516.0	Median :1548.0	Median :1307.0	Median :1318	Median :1328.0	Median :1362.0	Median :1477	Median :1498.0	Median :1500.0	Median :1502.0	Median :1508.0	Median :1506.0	Median :1310.0	Median :1316.0	Median :1304.0	Median :1476.0	Median :1641.0	Median :1301.0	Median :1019	Median :1475	Median :1691.0	Median :1647.0	Median :1658.0	Median :1583	Median :1405	Median :1454	Median :1516.0	Median :1537.0	Median :1478.0	Median :1533.0	Median :1271.0	Median :1297.0	Median :1321.0	Median :1323	Median :1512	Median :1496.0	Median :1534.0	Median :1550.0	Median :1510.0	Median :1539.0	Median :1284	Median :1286.0	Median :1289.0	Median :1389.0	Median :1591.0	Median :1276.0	Median :1472.0	Median :1471.0	Median :1691.0	Median :1655.0	Median :1654.0	Median :1574.0	Median :1400.0	Median :1452.0	Median :1352.0	Median : 963.0	Median :1597	Median :1538.0	Median :1581.0	Median :1399.0	Median :1411.0	Median :1453.0	Median :1543.0	Median :1327.0	Median :1369.0	Median :1360.0	Median :1360.0	Median :1584.0	Median :1502.0	Median :1354.0	Median :1643.0	Median :1377.0	Median :1390.0	Median :1527.0	Median :1453.0	Median :1407.0	Median :1619.0	Median :1570.0	Median :1590.0	Median :1511.0	Median :1521.0	Median :1573	Median :1514.0	Median :1352.0	Median :1432.0	Median :1452.0	Median :1443.0	Median :1591	Median :1525.0	Median :1401.0	Median :1642.0	Median :1404.0	Median :1528.0	Median :1505.0	Median :2.0896	Median :-1.150e-12	Median :0.013971	Median :-0.6392	Median : 2.0003
	1oao : 38	HEM :145	Mean :10.26	Mean : 78.97	Mean :24.36	Mean :110.2	Mean : 701.55	Mean : 15.6019	Mean :0.024309	Mean :0.12388	Mean :0	Mean : 1.3426	Mean : 10.147	Mean :0.22400	Mean : 0.4512	Mean : 4	Mean :0.01214	Mean :0.1438	Mean : 2.065	Mean : 2.07	Mean : 275.5	Mean : 275.5	Mean : 27.555	Mean : 15.3416	Mean :0.58637	Mean :0.216421	Mean : 1.3426	Mean : 10.147	Mean :0.22317	Mean :1.052	Mean : 1232787	Mean :3.384e+12	Mean :2.975e+18	Mean :2.577e+15	Mean :0.4399	Mean :0.05035	Mean :0.0014865	Mean :0.036297	Mean :1.531e+09	Mean :5.500e+18	Mean :6.783e+19	Mean :1.559e+15	Mean :8.812e+14	Mean :2.795e+16	Mean : 0.42211	Mean :0.054289	Mean : 0.52873	Mean :0.025318	Mean :0.017999	Mean : 0.220056	Mean : 3444	Mean : -0.03142	Mean :0.2716	Mean :0.45774	Mean :0.5757	Mean : 7.153	Mean : 4.147	Mean :2.8145	Mean : 634635	Mean :8.967e+11	Mean :3.576e+17	Mean :7.225e+14	Mean :0.65578	Mean :0.1162503	Mean :5.588e-03	Mean : 0.153350	Mean :7.967e+08	Mean :1.283e+18	Mean :1.696e+19	Mean :4.735e+14	Mean :3.075e+14	Mean :7.488e+15	Mean : 1.03961	Mean : 0.29040	Mean : 2.6761	Mean : 0.117832	Mean : 0.094154	Mean : 0.7982	Mean : 1917.70	Mean : -0.00961	Mean :0.27836	Mean :0.46244	Mean :0.58030	Mean : 6.760	Mean : 3.897	Mean :2.6453	Mean : 35.986	Mean : 24.480	Mean : 15.241	Mean : 24.657	Mean :13.502	Mean : 31.243	Mean : 28.27	Mean : 22.166	Mean :14.05210	Mean : 35.119	Mean : 41.359	Mean : 26.359	Mean : 37.281	Mean :16.08	Mean : 25.80	Mean : 39.345	Mean :1.4437	Mean : 33.822	Mean : 31.830	Mean :19.2135	Mean : 26.505	Mean :17.964	Mean :13.579	Mean : 19.652	Mean :10.029	Mean : 22.719	Mean : 22.375	Mean :15.511	Mean :12.6384	Mean : 25.980	Mean : 30.507	Mean :20.656	Mean : 28.127	Mean :13.310	Mean : 19.517	Mean : 29.314	Mean :1.4340	Mean : 26.080	Mean : 24.122	Mean :16.7655	Mean : 228.2	Mean : 228.2	Mean : 21.175	Mean : 13.217	Mean :0.6387	Mean :0.20700	Mean : 1.3406	Mean : 10.120	Mean :0.21009	Mean : 1.224	Mean :1507.1	Mean :1494.9	Mean :1498.4	Mean :1508.4	Mean :1362.6	Mean :1366.2	Mean :1383.5	Mean :1428.2	Mean :1477.9	Mean :1504.3	Mean :1487.2	Mean :1498	Mean :1504.4	Mean :1485	Mean :1368.5	Mean :1372.4	Mean :1369.7	Mean :1466.9	Mean :1537.3	Mean :1366.3	Mean :1096.5	Mean :1428.2	Mean :1622.7	Mean :1587.4	Mean :1598.6	Mean :1562	Mean :1423.6	Mean :1451.2	Mean :1515.5	Mean :1523.1	Mean :1505.8	Mean :1484.8	Mean :1359	Mean :1365.3	Mean :1388.5	Mean :1406.1	Mean :1493.8	Mean :1506.9	Mean :1468.1	Mean :1513.4	Mean :1514.7	Mean :1500.6	Mean :1367.7	Mean :1367.6	Mean :1369.6	Mean :1426.5	Mean :1512.6	Mean :1363.2	Mean :1483	Mean :1429.5	Mean :1629.3	Mean :1592.5	Mean :1602	Mean :1558.4	Mean :1419	Mean :1448.1	Mean :1427.5	Mean :1041	Mean :1547	Mean :1454	Mean :1544	Mean :1425	Mean :1431	Mean :1445.6	Mean :1510.7	Mean :1406.5	Mean :1450.9	Mean :1410.7	Mean :1415	Mean :1522.2	Mean :1444.8	Mean :1414.3	Mean :1604	Mean :1423.9	Mean :1433.2	Mean :1473	Mean :1466.8	Mean :1451.9	Mean :1561.1	Mean :1507.1	Mean :1554.6	Mean :1465.2	Mean :1482.7	Mean :1503.7	Mean :1498.8	Mean :1406.6	Mean :1439.4	Mean :1460.3	Mean :1441.1	Mean :1536.4	Mean :1490.4	Mean :1413	Mean :1602.3	Mean :1428	Mean :1464.7	Mean :1486.1	Mean : 182.4	Mean : 182.4	Mean : 16.351	Mean : 11.327	Mean :0.6628	Mean :0.19677	Mean : 1.3123	Mean : 9.874	Mean :0.19683	Mean : 1.239	Mean :1502.5	Mean :1524	Mean :1509.3	Mean :1524.9	Mean :1368.5	Mean :1372	Mean :1390.6	Mean :1427.9	Mean :1487	Mean :1493.9	Mean :1492.4	Mean :1507.4	Mean :1504.9	Mean :1497.2	Mean :1373.9	Mean :1376.8	Mean :1373.3	Mean :1471.6	Mean :1547.8	Mean :1371.8	Mean :1039	Mean :1441	Mean :1609.3	Mean :1580.8	Mean :1586.6	Mean :1549	Mean :1423	Mean :1453	Mean :1489.9	Mean :1533.9	Mean :1487.9	Mean :1513.6	Mean :1365.9	Mean :1371.6	Mean :1396.5	Mean :1407	Mean :1498	Mean :1491.5	Mean :1506.5	Mean :1526.0	Mean :1499.7	Mean :1522.2	Mean :1372	Mean :1373.4	Mean :1372.2	Mean :1438.5	Mean :1522.1	Mean :1368.6	Mean :1487.5	Mean :1438.9	Mean :1614.5	Mean :1585.5	Mean :1588.7	Mean :1541.1	Mean :1421.9	Mean :1450.7	Mean :1425.4	Mean :1036.5	Mean :1537	Mean :1471.6	Mean :1527.3	Mean :1459.1	Mean :1448.3	Mean :1461.1	Mean :1517.7	Mean :1405.9	Mean :1426.3	Mean :1433.9	Mean :1412.2	Mean :1522.2	Mean :1470.7	Mean :1409.1	Mean :1585.4	Mean :1435.5	Mean :1453.8	Mean :1507.0	Mean :1482.9	Mean :1460.6	Mean :1557.0	Mean :1515.6	Mean :1546.3	Mean :1473.8	Mean :1496.0	Mean :1515	Mean :1489.2	Mean :1432.3	Mean :1449.1	Mean :1476.5	Mean :1450.5	Mean :1538	Mean :1488.2	Mean :1439.9	Mean :1584.5	Mean :1450.7	Mean :1476.1	Mean :1481.3	Mean :2.1426	Mean :-1.507e-10	Mean :0.017026	Mean :-0.6712	Mean : 2.6050
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Qu.:2245.5	3rd Qu.:2264.5	3rd Qu.:2220.5	3rd Qu.:2305.5	3rd Qu.:2201.0	3rd Qu.:2272	3rd Qu.:2266.0	3rd Qu.:2203.5	3rd Qu.:2271.0	3rd Qu.:2248.5	3rd Qu.:2245.0	3rd Qu.:2272.0	3rd Qu.:2.4922	3rd Qu.: 3.240e-11	3rd Qu.:0.021660	3rd Qu.:-0.5008	3rd Qu.: 3.0005
	2r8y : 30	CL : 95	Max. :53.00	Max. :375.00	Max. :50.00	Max. :194.0	Max. :11861.59	Max. :171.3310	Max. :0.132370	Max. :0.91800	Max. :0	Max. :27.1637	Max. :101.722	Max. :2.36216	Max. :22.7680	Max. :63	Max. :3.00000	Max. :8.0000	Max. :18.000	Max. :26.00	Max. :11764.0	Max. :11764.0	Max. :383.584	Max. :170.1131	Max. :4.55446	Max. :5.242593	Max. :27.1637	Max. :101.722	Max. :6.64729	Max. :8.000	Max. :76476358	Max. :6.478e+14	Max. :1.127e+21	Max. :7.905e+17	Max. :3.0243	Max. :0.99988	Max. :0.0827771	Max. :6.377750	Max. :1.929e+11	Max. :1.977e+21	Max. :2.871e+22	Max. :3.960e+17	Max. :2.171e+17	Max. :9.458e+18	Max. :14.62182	Max. :8.856281	Max. :162.05741	Max. :6.936490	Max. :7.308983	Max. :27.022327	Max. :47948	Max. : 28.61523	Max. :0.9678	Max. :0.99665	Max. :0.9968	Max. :37.400	Max. :18.725	Max. :8.6426	Max. :24714871	Max. :8.972e+13	Max. :6.329e+19	Max. :9.725e+16	Max. :3.21429	Max. :1.3684907	Max. :2.274e-01	Max. :21.574881	Max. :5.524e+10	Max. :3.508e+20	Max. :2.379e+21	Max. :7.447e+16	Max. :7.341e+16	Max. :9.857e+17	Max. :23.56627	Max. :37.23204	Max. :511.3026	Max. :23.870786	Max. :25.401389	Max. :49.9897	Max. :21264.14	Max. : 33.24752	Max. :0.96453	Max. :0.99712	Max. :0.99751	Max. :35.966	Max. :18.077	Max. :8.4743	Max. :231.396	Max. :106.989	Max. :121.772	Max. :167.866	Max. :73.698	Max. :172.162	Max. :166.35	Max. :109.055	Max. :77.71894	Max. :177.971	Max. :276.734	Max. :115.057	Max. :247.122	Max. :97.98	Max. :142.59	Max. :234.463	Max. :2.0826	Max. :190.768	Max. :205.894	Max. :91.8505	Max. :152.152	Max. :71.249	Max. :87.309	Max. :113.920	Max. :61.664	Max. :122.184	Max. :125.789	Max. :83.787	Max. :70.5839	Max. :118.097	Max. :180.597	Max. :81.134	Max. :167.254	Max. :82.495	Max. :102.056	Max. :154.886	Max. :2.0819	Max. :136.019	Max. :137.303	Max. :75.9214	Max. :11796.0	Max. :11796.0	Max. :310.200	Max. :157.642	Max. :5.2154	Max. :5.59081	Max. :27.1637	Max. :101.722	Max. :6.68747	Max. :12.000	Max. :2970.0	Max. :2970.0	Max. :2970.0	Max. :2970.0	Max. :2970.0	Max. :2970.0	Max. :2970.0	Max. :2970.0	Max. :2970.0	Max. :2970.0	Max. :2970.0	Max. :2970	Max. :2970.0	Max. :2970	Max. :2970.0	Max. :2970.0	Max. :2970.0	Max. :2970.0	Max. :2970.0	Max. :2970.0	Max. :2233.0	Max. :2970.0	Max. :2970.0	Max. :2970.0	Max. :2970.0	Max. :2970	Max. :2970.0	Max. :2970.0	Max. :2970.0	Max. :2970.0	Max. :2970.0	Max. :2970.0	Max. :2970	Max. :2970.0	Max. :2970.0	Max. :2970.0	Max. :2970.0	Max. :2970.0	Max. :2970.0	Max. :2970.0	Max. :2970.0	Max. :2970.0	Max. :2970.0	Max. :2970.0	Max. :2970.0	Max. :2970.0	Max. :2970.0	Max. :2970.0	Max. :2970	Max. :2970.0	Max. :2970.0	Max. :2970.0	Max. :2970	Max. :2970.0	Max. :2970	Max. :2970.0	Max. :2970.0	Max. :2233	Max. :2970	Max. :2970	Max. :2970	Max. :2970	Max. :2970	Max. :2970.0	Max. :2970.0	Max. :2970.0	Max. :2970.0	Max. :2970.0	Max. :2970	Max. :2970.0	Max. :2970.0	Max. :2970.0	Max. :2970	Max. :2970.0	Max. :2970.0	Max. :2970	Max. :2970.0	Max. :2970.0	Max. :2970.0	Max. :2970.0	Max. :2970.0	Max. :2970.0	Max. :2970.0	Max. :2970.0	Max. :2970.0	Max. :2970.0	Max. :2970.0	Max. :2970.0	Max. :2970.0	Max. :2970.0	Max. :2970.0	Max. :2970	Max. :2970.0	Max. :2970	Max. :2970.0	Max. :2970.0	Max. :8845.0	Max. :8845.0	Max. :248.336	Max. :145.835	Max. :6.2512	Max. :5.88611	Max. :27.1637	Max. :101.722	Max. :6.54564	Max. :15.000	Max. :2781.0	Max. :2781	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781	Max. :2781.0	Max. :2781.0	Max. :2781	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2016	Max. :2781	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781	Max. :2781	Max. :2781	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781	Max. :2781	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2016.0	Max. :2781	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :2781.0	Max. :3.6823	Max. : 4.449e-08	Max. :0.176686	Max. :-0.1905	Max. :27.3234
	(Other):1816	(Other):974	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA

Korelacje między zmiennymi

Korelacje między zmiennymi. Pominięto local_min.

corrplot(cor(Data %>% select(local_res_atom_non_h_count:local_std,local_max:FoFc_max)),method="color", tl.cex = 0.1)

Wykresy rozkładów liczby atomów oraz elektronów

Rozklad liczby atomów

ggplotly(ggplot(Data, aes(x=local_res_atom_non_h_count)) + geom_histogram(col=I("black"),bins = 30) )

Rozklad liczby elektronów

ggplotly(ggplot(Data, aes(x=local_res_atom_non_h_electron_sum)) + geom_histogram(col=I("black"),bins = 30))

Największa niezgodność

10 klas z największą niezgodnością liczby atomów

kable(head(Data%>%select(res_name, local_res_atom_non_h_count,dict_atom_non_h_count)%>%group_by(res_name)%>%summarise_all(funs(sum))%>%mutate(delta = abs(local_res_atom_non_h_count - dict_atom_non_h_count))%>%arrange(desc(delta)),10))

res_name	local_res_atom_non_h_count	dict_atom_non_h_count	delta
SO4	1755	15093	13338
GOL	1308	10246	8938
EDO	380	3325	2945
PO4	310	2666	2356
PEG	280	1960	1680
ACT	136	1190	1054
NAG	2408	1376	1032
HEM	6234	5220	1014
ACY	116	1015	899
FMT	87	696	609

Rozklad wartosci kolumn ‘part’

part <- Data %>% select(part_01_shape_segments_count:part_01_density_Z_4_0)
for (i in 1:length(part)) {
  Bez_NA <-  part[,i][!is.na(part[,i])]
  
  avg <- mean(Bez_NA)
  
    p <- ggplot() + aes(Bez_NA) + geom_bar(col=I("black")) + xlab(names(part[i])) + geom_vline(xintercept=avg, color="red") + annotate("text", x=avg,y=-10, label=c(avg), color="red")
  
  print(p)
  
}

Przewidywanie liczby elektronów i atomów na podstawie innych kolumn

lm_data <- Data
lm_data[is.na(lm_data)] <- 0
lm_data <- lm_data[sapply(lm_data, is.numeric)]
lm_atom_model <- lm(local_res_atom_non_h_count ~ ., lm_data)
lm_atom_summary <- summary(lm_atom_model)
lm_electron_model <- lm(local_res_atom_non_h_electron_sum ~ ., lm_data)
lm_electron_summary <- summary(lm_electron_model)

Miary dla liczby atomów: R^2: 0.9951683 RMSE 1.010027

Miary dla liczby elektronów: R^2: 0.9949885 RMSE 6.9170261

Klasyfikator Bayesa na atrybucie res_name

Klasyfikator<-predict(naiveBayes(res_name ~., data=Data[-1]),Data[-1])
Klasyfikator == Data$res_name

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## [1893] FALSE FALSE  TRUE  TRUE  TRUE  TRUE  TRUE  TRUE  TRUE  TRUE  TRUE
## [1904]  TRUE  TRUE FALSE FALSE FALSE  TRUE FALSE FALSE FALSE FALSE FALSE
## [1915] FALSE FALSE  TRUE FALSE FALSE  TRUE  TRUE  TRUE FALSE FALSE FALSE
## [1926] FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE
## [1937] FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE
## [1948] FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE  TRUE  TRUE  TRUE
## [1959] FALSE  TRUE  TRUE  TRUE  TRUE FALSE FALSE FALSE  TRUE  TRUE FALSE
## [1970] FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE  TRUE
## [1981] FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE
## [1992] FALSE FALSE  TRUE FALSE  TRUE  TRUE FALSE FALSE FALSE FALSE FALSE
## [2003] FALSE FALSE  TRUE FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE
## [2014] FALSE FALSE FALSE FALSE FALSE FALSE  TRUE FALSE FALSE FALSE  TRUE
## [2025] FALSE FALSE FALSE  TRUE  TRUE  TRUE  TRUE  TRUE  TRUE  TRUE  TRUE
## [2036] FALSE  TRUE  TRUE FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE
## [2047] FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE
## [2058] FALSE FALSE

Dokładność klasyfikatora: 3.6507092